3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid

C11H13NO5 — CID 66513089

IUPAC3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid
SMILESN[C@H](C(=O)O)c1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C11H13NO5/c12-10(11(16)17)7-5-6(1-3-8(7)13)2-4-9(14)15/h1,3,5,10,13H,2,4,12H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyIVBOMMMMESAEKN-JTQLQIEISA-N
MW239.23 g/mol
LogP0.49
Rot. Bonds5

About 3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid

3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid (PubChem CID 66513089) has the molecular formula C11H13NO5 and a molecular weight of 239.23 g/mol. Its IUPAC name is 3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid.

Molecular Properties

Compound Name3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid
PubChem CID66513089
Molecular FormulaC11H13NO5
Molecular Weight239.23 g/mol
Exact Mass239.08
IUPAC Name3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid
SMILESN[C@H](C(=O)O)c1cc(CCC(=O)O)ccc1O
InChIInChI=1S/C11H13NO5/c12-10(11(16)17)7-5-6(1-3-8(7)13)2-4-9(14)15/h1,3,5,10,13H,2,4,12H2,(H,14,15)(H,16,17)/t10-/m0/s1
InChIKeyIVBOMMMMESAEKN-JTQLQIEISA-N
XLogP0.49
TPSA120.85 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.23
LogP ≤ 50.49
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'mannich_A(296)', 'substructure': 'N/A'}

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Related Compounds

2-amino-2-[2-hydroxy-5-(2-phosphonoethyl)phenyl]acetic acid
CID 139673271
3-[4-[(S)-amino(carboxy)methyl]phenyl]propanoic acid
CID 66512477
2-amino-2-[5-(difluoromethyl)-2-hydroxyphenyl]acetic acid
CID 84682427
3-[4-hydroxy-3-(3-methylbutyl)phenyl]propanoic acid
CID 10799814
3-[(S)-amino(carboxy)methyl]-4-hydroxybenzoic acid
CID 66512316
3-[3,4-bis(2-carboxyethyl)phenyl]propanoic acid
CID 11119944
3-[4-[carboxy(hydroxy)methyl]-3-(difluoromethyl)phenyl]propanoic acid
CID 134656647
(2S)-2-(carbamoylamino)pentanedioic acid;3-(4-hydroxy-3-phosphanylphenyl)propanoic acid
CID 143672053
3-amino-2-[5-[2-(dimethylamino)ethyl]-2-hydroxyphenyl]propanoic acid
CID 117384165
(2S)-2-amino-2-(5-butoxy-2-hydroxyphenyl)acetic acid
CID 66512953
(2S)-2-amino-2-[2-hydroxy-5-(trifluoromethoxy)phenyl]acetic acid
CID 66512842
3-(5,8-dihydroxy-7-methylnaphthalen-2-yl)propanoic acid
CID 102396278

Frequently Asked Questions

What is the IUPAC name of 3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid?
The IUPAC name of 3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid (CID 66513089) is 3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid.
What is the SMILES notation for 3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid?
The canonical SMILES for 3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid is N[C@H](C(=O)O)c1cc(CCC(=O)O)ccc1O.
What is the InChIKey of 3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid?
The InChIKey is IVBOMMMMESAEKN-JTQLQIEISA-N. The full InChI is InChI=1S/C11H13NO5/c12-10(11(16)17)7-5-6(1-3-8(7)13)2-4-9(14)15/h1,3,5,10,13H,2,4,12H2,(H,14,15)(H,16,17)/t10-/m0/s1.
What are the key properties of 3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid?
3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid has a molecular weight of 239.23 g/mol, XLogP of 0.49, 5 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[3-[(S)-amino(carboxy)methyl]-4-hydroxyphenyl]propanoic acid is sourced from PubChem (CID 66513089), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).